2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine

C16H13N3O2S — CID 3235112

IUPAC2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
SMILESc1csc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C16H13N3O2S/c1-2-12(22-7-1)9-18-15-5-6-17-16(19-15)11-3-4-13-14(8-11)21-10-20-13/h1-8H,9-10H2,(H,17,18,19)
InChIKeyKMAOEZBKYCZOPD-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.55
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine

2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine (PubChem CID 3235112) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
PubChem CID3235112
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
SMILESc1csc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C16H13N3O2S/c1-2-12(22-7-1)9-18-15-5-6-17-16(19-15)11-3-4-13-14(8-11)21-10-20-13/h1-8H,9-10H2,(H,17,18,19)
InChIKeyKMAOEZBKYCZOPD-UHFFFAOYSA-N
XLogP3.55
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3232621
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 9196193
N-[(3,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457290
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 2079472
N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 2100093
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 2809722
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2974648
5-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3233095
2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine
CID 3233454
2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3233986

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine (CID 3235112) is 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine is c1csc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is KMAOEZBKYCZOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-2-12(22-7-1)9-18-15-5-6-17-16(19-15)11-3-4-13-14(8-11)21-10-20-13/h1-8H,9-10H2,(H,17,18,19).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine?
2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 311.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 3235112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).